CID 3040679

3,4-dichlorothiophene 1,1-dioxide

Structural Information

Molecular Formula

C₄H₂Cl₂O₂S

SMILES

C1=C(C(=CS1(=O)=O)Cl)Cl

InChI

InChI=1S/C4H2Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h1-2H

InChIKey

CIDAIMONSYOOGS-UHFFFAOYSA-N

Compound name

3,4-dichlorothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 133
Patents: 183.91525 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	184.92253	126.0
[M+Na]+	206.90447	139.6
[M-H]-	182.90797	131.0
[M+NH4]+	201.94907	151.9
[M+K]+	222.87841	135.0
[M+H-H2O]+	166.91251	124.8
[M+HCOO]-	228.91345	138.8
[M+CH3COO]-	242.92910	173.3
[M+Na-2H]-	204.88992	130.0
[M]+	183.91470	132.0
[M]-	183.91580	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe